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	hartrees
Energy at 0K	-377.705837
Energy at 298.15K	-377.710402
HF Energy	-377.705837
Nuclear repulsion energy	200.770547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2966	0.92
2	A₁	1430	1385	66.42
3	A₁	1276	1236	169.81
4	A₁	822	796	4.79
5	A₁	587	569	20.13
6	A₂	222	215	0.00
7	E	3148	3048	6.08
7	E	3148	3048	6.08
8	E	1494	1447	0.36
8	E	1494	1447	0.36
9	E	1218	1180	220.58
9	E	1218	1180	220.48
10	E	965	935	72.66
10	E	965	935	72.65
11	E	527	510	0.54
11	E	527	510	0.54
12	E	352	340	0.55
12	E	352	340	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.502
C2	0.000	0.000	0.014
H3	0.000	-0.973	1.838
H4	0.843	0.486	1.838
H5	-0.843	0.486	1.838
F6	0.000	1.569	-0.541
F7	-1.359	-0.785	-0.541
F8	1.359	-0.785	-0.541

	C1	C2	H3	H4	H5	F6	F7	F8
C1		1.4879	1.0292	1.0292	1.0292	2.5763	2.5763	2.5763
C2	1.4879		2.0669	2.0669	2.0669	1.6646	1.6646	1.6646
H3	1.0292	2.0669		1.6851	1.6851	3.4817	2.7463	2.7463
H4	1.0292	2.0669	1.6851		1.6851	2.7463	3.4817	2.7463
H5	1.0292	2.0669	1.6851	1.6851		2.7463	2.7463	3.4817
F6	2.5763	1.6646	3.4817	2.7463	2.7463		2.7179	2.7179
F7	2.5763	1.6646	2.7463	3.4817	2.7463	2.7179		2.7179
F8	2.5763	1.6646	2.7463	2.7463	3.4817	2.7179	2.7179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F6	109.494	C1	C2	F7	109.494
C1	C2	F8	109.494	C2	C1	H3	109.037
C2	C1	H4	109.037	C2	C1	H5	109.037
H3	C1	H4	109.902	H3	C1	H5	109.902
H4	C1	H5	109.902	F6	C2	F7	109.448
F6	C2	F8	109.448	F7	C2	F8	109.448

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.240
2	C	0.474
3	H	0.094
4	H	0.094
5	H	0.094
6	F	-0.172
7	F	-0.172
8	F	-0.172

<r²>	93.469
(<r²>)^1/2	9.668

All results from a given calculation for CH3CF3 (Ethane, 1,1,1-trifluoro-)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CF₃ (Ethane, 1,1,1-trifluoro-)